3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane

C13H23BrO3S — CID 107746983

IUPAC3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane
SMILESCC1OCCC1S(=O)(=O)CC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrO3S/c1-11-12(5-8-17-11)18(15,16)10-13(9-14)6-3-2-4-7-13/h11-12H,2-10H2,1H3
InChIKeyQEQHSBODRRJKHF-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.92
Rot. Bonds4

About 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane

3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane (PubChem CID 107746983) has the molecular formula C13H23BrO3S and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane
PubChem CID107746983
Molecular FormulaC13H23BrO3S
Molecular Weight339.30 g/mol
Exact Mass338.06
IUPAC Name3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane
SMILESCC1OCCC1S(=O)(=O)CC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrO3S/c1-11-12(5-8-17-11)18(15,16)10-13(9-14)6-3-2-4-7-13/h11-12H,2-10H2,1H3
InChIKeyQEQHSBODRRJKHF-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(Bromomethyl)-4-[(3-methylcyclohexyl)sulfonylmethyl]oxane
CID 65004872
4-[2-(Bromomethyl)-2-propylpentyl]sulfonyloxane
CID 65005449
1-(Bromomethyl)-1-(2-methoxyethylsulfonylmethyl)cyclohexane
CID 65006544
4-[[1-(Bromomethyl)cyclohexyl]methylsulfonyl]oxane
CID 65006741
1-(Bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclohexane
CID 65006791
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxolane
CID 66043439
3-(Bromomethyl)-3-(3-methylsulfonylpropyl)oxolane
CID 66048323
3-(Bromomethyl)-3-(2-ethylsulfonylethyl)oxolane
CID 66050747
3-[1-Bromo-2-(bromomethyl)-4-propan-2-yloxybutan-2-yl]thiolane 1,1-dioxide
CID 79453358
3-[1-Bromo-2-(bromomethyl)-4-methoxypentan-2-yl]thiolane 1,1-dioxide
CID 104170918
3-(Bromomethyl)-2-cyclopropyl-3-(2-ethylsulfonylethyl)oxolane
CID 104510728
2-[[1-(Bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane
CID 106493708

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane?
The IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane (CID 107746983) is 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane?
The canonical SMILES for 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane is CC1OCCC1S(=O)(=O)CC1(CBr)CCCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane?
The InChIKey is QEQHSBODRRJKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO3S/c1-11-12(5-8-17-11)18(15,16)10-13(9-14)6-3-2-4-7-13/h11-12H,2-10H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane?
3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane has a molecular weight of 339.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-methyloxolane is sourced from PubChem (CID 107746983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).